USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0.107 (180deg=0.0799) USER MOD Single : A 12 THR OG1 : rot 62:sc= 0.89 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.794 -5.652 -4.728 1.00 0.00 C HETATM 2 O ACE A 1 4.498 -5.128 -3.652 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.442 -7.032 -4.760 1.00 0.00 C HETATM 0 H1 ACE A 1 4.807 -7.719 -5.319 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.417 -6.965 -5.243 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.566 -7.399 -3.741 1.00 0.00 H new ATOM 7 N ILE A 2 4.580 -5.090 -5.925 1.00 0.00 N ATOM 8 CA ILE A 2 3.954 -3.744 -6.093 1.00 0.00 C ATOM 9 C ILE A 2 2.492 -3.985 -6.579 1.00 0.00 C ATOM 10 O ILE A 2 2.253 -4.286 -7.753 1.00 0.00 O ATOM 11 CB ILE A 2 4.796 -2.793 -7.024 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.295 -2.619 -6.624 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.146 -1.396 -7.202 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.589 -2.061 -5.219 1.00 0.00 C ATOM 0 H ILE A 2 4.829 -5.540 -6.806 1.00 0.00 H new ATOM 0 HA ILE A 2 3.935 -3.203 -5.147 1.00 0.00 H new ATOM 0 HB ILE A 2 4.788 -3.324 -7.976 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.782 -3.590 -6.710 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.765 -1.960 -7.354 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.771 -0.784 -7.853 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.158 -1.509 -7.648 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.052 -0.912 -6.230 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.667 -1.992 -5.073 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.145 -1.070 -5.121 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.163 -2.725 -4.467 1.00 0.00 H new ATOM 26 N TRP A 3 1.529 -3.845 -5.652 1.00 0.00 N ATOM 27 CA TRP A 3 0.078 -4.033 -5.931 1.00 0.00 C ATOM 28 C TRP A 3 -0.674 -2.987 -5.062 1.00 0.00 C ATOM 29 O TRP A 3 -0.980 -3.235 -3.892 1.00 0.00 O ATOM 30 CB TRP A 3 -0.370 -5.517 -5.752 1.00 0.00 C ATOM 31 CG TRP A 3 -0.221 -6.180 -4.368 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.993 -6.542 -3.742 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.217 -6.583 -3.493 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.782 -7.147 -2.490 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.597 -7.167 -2.359 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.632 -6.512 -3.579 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.385 -7.688 -1.307 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.389 -7.033 -2.528 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.776 -7.614 -1.412 1.00 0.00 C ATOM 0 H TRP A 3 1.726 -3.598 -4.682 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.169 -3.849 -6.977 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.420 -5.580 -6.036 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.191 -6.119 -6.467 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.968 -6.374 -4.174 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.481 -7.491 -1.832 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.112 -6.065 -4.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.921 -8.134 -0.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.467 -6.987 -2.577 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.390 -8.012 -0.618 1.00 0.00 H new ATOM 50 N GLY A 4 -0.937 -1.794 -5.638 1.00 0.00 N ATOM 51 CA GLY A 4 -1.602 -0.678 -4.911 1.00 0.00 C ATOM 52 C GLY A 4 -0.669 -0.069 -3.840 1.00 0.00 C ATOM 53 O GLY A 4 -0.937 -0.225 -2.645 1.00 0.00 O ATOM 0 H GLY A 4 -0.701 -1.574 -6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.898 0.095 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.514 -1.042 -4.437 1.00 0.00 H new HETATM 57 N DAB A 5 0.406 0.616 -4.283 1.00 0.00 N HETATM 58 CA DAB A 5 1.431 1.190 -3.371 1.00 0.00 C HETATM 59 C DAB A 5 1.436 2.739 -3.318 1.00 0.00 C HETATM 60 O DAB A 5 1.503 3.413 -4.351 1.00 0.00 O HETATM 61 CB DAB A 5 2.840 0.647 -3.788 1.00 0.00 C HETATM 62 CG DAB A 5 3.903 0.565 -2.656 1.00 0.00 C HETATM 63 ND DAB A 5 3.552 -0.398 -1.582 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.862 0.280 -3.089 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.032 1.555 -2.218 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.712 -0.349 -4.212 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.232 1.283 -4.582 1.00 0.00 H new HETATM 0 HA DAB A 5 1.176 0.871 -2.360 1.00 0.00 H new ATOM 71 N SER A 6 1.392 3.278 -2.087 1.00 0.00 N ATOM 72 CA SER A 6 1.448 4.740 -1.827 1.00 0.00 C ATOM 73 C SER A 6 2.694 4.942 -0.914 1.00 0.00 C ATOM 74 O SER A 6 2.585 4.962 0.318 1.00 0.00 O ATOM 75 CB SER A 6 0.114 5.226 -1.217 1.00 0.00 C ATOM 76 OG SER A 6 0.130 6.635 -1.024 1.00 0.00 O ATOM 0 H SER A 6 1.317 2.717 -1.238 1.00 0.00 H new ATOM 0 HA SER A 6 1.561 5.343 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.712 4.954 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.059 4.726 -0.264 1.00 0.00 H new ATOM 0 HG SER A 6 -0.724 6.922 -0.639 1.00 0.00 H new ATOM 82 N GLY A 7 3.888 5.057 -1.534 1.00 0.00 N ATOM 83 CA GLY A 7 5.164 5.217 -0.802 1.00 0.00 C ATOM 84 C GLY A 7 5.948 3.891 -0.803 1.00 0.00 C ATOM 85 O GLY A 7 6.724 3.637 -1.730 1.00 0.00 O ATOM 0 H GLY A 7 3.995 5.042 -2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.762 6.002 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.967 5.530 0.223 1.00 0.00 H new ATOM 89 N LYS A 8 5.741 3.064 0.238 1.00 0.00 N ATOM 90 CA LYS A 8 6.423 1.739 0.369 1.00 0.00 C ATOM 91 C LYS A 8 5.732 0.778 1.387 1.00 0.00 C ATOM 92 O LYS A 8 5.387 -0.339 0.990 1.00 0.00 O ATOM 93 CB LYS A 8 7.960 1.852 0.618 1.00 0.00 C ATOM 94 CG LYS A 8 8.792 0.546 0.506 1.00 0.00 C ATOM 95 CD LYS A 8 9.197 0.065 -0.912 1.00 0.00 C ATOM 96 CE LYS A 8 8.108 -0.420 -1.896 1.00 0.00 C ATOM 97 NZ LYS A 8 7.285 -1.535 -1.374 1.00 0.00 N ATOM 0 H LYS A 8 5.108 3.280 1.008 1.00 0.00 H new ATOM 0 HA LYS A 8 6.307 1.275 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.366 2.573 -0.091 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.112 2.265 1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.704 0.679 1.088 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.225 -0.254 0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.730 0.885 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.910 -0.750 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.455 0.417 -2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.585 -0.736 -2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.708 -1.930 -2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.907 -2.276 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.662 -1.183 -0.619 1.00 0.00 H new ATOM 111 N LEU A 9 5.560 1.155 2.677 1.00 0.00 N ATOM 112 CA LEU A 9 4.916 0.288 3.709 1.00 0.00 C ATOM 113 C LEU A 9 3.458 -0.188 3.414 1.00 0.00 C ATOM 114 O LEU A 9 3.140 -1.353 3.665 1.00 0.00 O ATOM 115 CB LEU A 9 5.097 0.897 5.133 1.00 0.00 C ATOM 116 CG LEU A 9 4.227 2.108 5.591 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.440 2.377 7.094 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.479 3.408 4.799 1.00 0.00 C ATOM 0 H LEU A 9 5.860 2.062 3.036 1.00 0.00 H new ATOM 0 HA LEU A 9 5.462 -0.654 3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.933 0.093 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.141 1.197 5.224 1.00 0.00 H new ATOM 0 HG LEU A 9 3.196 1.819 5.389 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.828 3.224 7.402 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.153 1.495 7.666 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.490 2.602 7.278 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.833 4.198 5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.522 3.705 4.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.260 3.240 3.745 1.00 0.00 H new ATOM 130 N ILE A 10 2.597 0.702 2.881 1.00 0.00 N ATOM 131 CA ILE A 10 1.188 0.369 2.525 1.00 0.00 C ATOM 132 C ILE A 10 1.172 -0.142 1.048 1.00 0.00 C ATOM 133 O ILE A 10 1.115 0.650 0.105 1.00 0.00 O ATOM 134 CB ILE A 10 0.209 1.550 2.874 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.296 1.207 2.663 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.520 2.901 2.177 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.863 0.115 3.585 1.00 0.00 C ATOM 0 H ILE A 10 2.850 1.670 2.683 1.00 0.00 H new ATOM 0 HA ILE A 10 0.795 -0.445 3.134 1.00 0.00 H new ATOM 0 HB ILE A 10 0.398 1.682 3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.881 2.116 2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.437 0.894 1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.213 3.647 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.518 3.235 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.473 2.772 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.916 -0.045 3.354 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.313 -0.813 3.431 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.763 0.428 4.624 1.00 0.00 H new ATOM 149 N ASP A 11 1.259 -1.475 0.870 1.00 0.00 N ATOM 150 CA ASP A 11 1.270 -2.132 -0.468 1.00 0.00 C ATOM 151 C ASP A 11 0.179 -3.247 -0.501 1.00 0.00 C ATOM 152 O ASP A 11 0.479 -4.442 -0.411 1.00 0.00 O ATOM 153 CB ASP A 11 2.732 -2.603 -0.796 1.00 0.00 C ATOM 154 CG ASP A 11 3.530 -1.726 -1.789 1.00 0.00 C ATOM 155 OD1 ASP A 11 4.078 -2.253 -2.759 1.00 0.00 O ATOM 0 H ASP A 11 1.324 -2.134 1.646 1.00 0.00 H new ATOM 0 HA ASP A 11 1.001 -1.444 -1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.291 -2.657 0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.683 -3.615 -1.197 1.00 0.00 H new ATOM 160 N THR A 12 -1.104 -2.838 -0.621 1.00 0.00 N ATOM 161 CA THR A 12 -2.270 -3.765 -0.677 1.00 0.00 C ATOM 162 C THR A 12 -3.414 -3.086 -1.491 1.00 0.00 C ATOM 163 O THR A 12 -3.721 -3.537 -2.598 1.00 0.00 O ATOM 164 CB THR A 12 -2.658 -4.381 0.709 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.774 -5.251 0.555 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.975 -3.414 1.865 1.00 0.00 C ATOM 0 H THR A 12 -1.367 -1.854 -0.682 1.00 0.00 H new ATOM 0 HA THR A 12 -1.999 -4.669 -1.223 1.00 0.00 H new ATOM 0 HB THR A 12 -1.741 -4.888 1.009 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.531 -5.993 -0.038 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.226 -3.985 2.759 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.105 -2.790 2.066 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.819 -2.782 1.589 1.00 0.00 H new ATOM 174 N THR A 13 -4.037 -2.018 -0.953 1.00 0.00 N ATOM 175 CA THR A 13 -5.134 -1.267 -1.627 1.00 0.00 C ATOM 176 C THR A 13 -4.552 0.070 -2.188 1.00 0.00 C ATOM 177 O THR A 13 -4.513 0.238 -3.411 1.00 0.00 O ATOM 178 CB THR A 13 -6.359 -1.121 -0.669 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.808 -2.405 -0.244 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.572 -0.414 -1.296 1.00 0.00 C ATOM 0 H THR A 13 -3.798 -1.645 -0.035 1.00 0.00 H new ATOM 0 HA THR A 13 -5.528 -1.809 -2.487 1.00 0.00 H new ATOM 0 HB THR A 13 -5.994 -0.510 0.157 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.575 -2.301 0.357 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.377 -0.355 -0.564 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.287 0.592 -1.605 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.913 -0.977 -2.165 1.00 0.00 H new ATOM 188 N ALA A 14 -4.121 1.008 -1.317 1.00 0.00 N ATOM 189 CA ALA A 14 -3.536 2.302 -1.741 1.00 0.00 C ATOM 190 C ALA A 14 -2.441 2.676 -0.721 1.00 0.00 C ATOM 191 O ALA A 14 -2.593 3.477 0.203 1.00 0.00 O ATOM 192 CB ALA A 14 -4.638 3.372 -1.881 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.270 2.001 -0.953 1.00 0.00 O ATOM 0 H ALA A 14 -4.168 0.892 -0.305 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.076 2.229 -2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.191 4.316 -2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.365 3.050 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.138 3.507 -0.922 1.00 0.00 H new TER 200 ALA A 14